4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline

C52H35NO — CID 170399789

IUPAC4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc(-c4ccccc4-c4cc5ccccc5o4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C52H35NO/c1-2-12-44(13-3-1)53(46-31-26-38(27-32-46)41-28-33-49-42(34-41)23-22-39-10-4-6-14-47(39)49)45-29-24-37(25-30-45)36-18-20-40(21-19-36)48-15-7-8-16-50(48)52-35-43-11-5-9-17-51(43)54-52/h1-35H
InChIKeyBLUYGARQKWNVES-UHFFFAOYSA-N
MW689.86 g/mol
LogP14.88
Rot. Bonds7

About 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline

4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline (PubChem CID 170399789) has the molecular formula C52H35NO and a molecular weight of 689.86 g/mol. Its IUPAC name is 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
PubChem CID170399789
Molecular FormulaC52H35NO
Molecular Weight689.86 g/mol
Exact Mass689.27
IUPAC Name4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc(-c4ccccc4-c4cc5ccccc5o4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)cc1
InChIInChI=1S/C52H35NO/c1-2-12-44(13-3-1)53(46-31-26-38(27-32-46)41-28-33-49-42(34-41)23-22-39-10-4-6-14-47(39)49)45-29-24-37(25-30-45)36-18-20-40(21-19-36)48-15-7-8-16-50(48)52-35-43-11-5-9-17-51(43)54-52/h1-35H
InChIKeyBLUYGARQKWNVES-UHFFFAOYSA-N
XLogP14.88
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenanthren-2-ylaniline
CID 170526349
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 170526127
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 170398386
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 170398318
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170399851
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine
CID 170399846
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 170399855
N-[2-(1-benzofuran-2-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170398985
4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170399776
4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-2-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170399764
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenyl-4-(3-phenylphenyl)aniline
CID 170398451
2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline
CID 170398952

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline?
The IUPAC name of 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline (CID 170399789) is 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline?
The canonical SMILES for 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc(-c4ccccc4-c4cc5ccccc5o4)cc3)cc2)c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline?
The InChIKey is BLUYGARQKWNVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NO/c1-2-12-44(13-3-1)53(46-31-26-38(27-32-46)41-28-33-49-42(34-41)23-22-39-10-4-6-14-47(39)49)45-29-24-37(25-30-45)36-18-20-40(21-19-36)48-15-7-8-16-50(48)52-35-43-11-5-9-17-51(43)54-52/h1-35H.
What are the key properties of 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline?
4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline has a molecular weight of 689.86 g/mol, XLogP of 14.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 170399789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).